MMsINC Database Search


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MMsINC code: MMs00562213

Type: Neutral
Formula: C₂₀H₂₂N₂O₅S

SMILES:

S(=O)(=O)(N1C(CCC1=O)C(=O)NCCOc1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C20H22N2O5S/c1-15-7-9-17(10-8-15)28(25,26)22-18(11-12-19(22)23)20(24)21-13-14-27-16-5-3-2-4-6-16/h2-10,18H,11-14H2,1H3,(H,21,24)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1985 kcal/mol

Physical Properties
Molecular Weight: 402.471 g/mol	logS: -4.42781	SlogP: 1.86992	Reactive groups: 0

Topological Properties
Globularity: 0.0558279	Sterimol/B1: 2.47704	Sterimol/B2: 3.37493	Sterimol/B3: 4.76187
Sterimol/B4: 8.50321	Sterimol/L: 18.553

Surface and Volume Properties
Accessible surface: 679.464	Positive charged surface: 389.978	Negative charged surface: 289.487	Volume: 365.25
Hydrophobic surface: 567.352	Hydrophilic surface: 112.112

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.